3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C31H39ClFN7O3 — CID 11997998

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C31H39ClFN7O3/c1-2-23-20-39(30-28(32)36-27(29(34)37-30)31(42)35-13-18-41)16-17-40(23)24-11-14-38(15-12-24)19-21-3-7-25(8-4-21)43-26-9-5-22(33)6-10-26/h3-10,23-24,41H,2,11-20H2,1H3,(H2,34,37)(H,35,42)/t23-/m0/s1
InChIKeyWYMXZNQNGVADBB-QHCPKHFHSA-N
MW612.15 g/mol
LogP3.93
Rot. Bonds10

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 11997998) has the molecular formula C31H39ClFN7O3 and a molecular weight of 612.15 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID11997998
Molecular FormulaC31H39ClFN7O3
Molecular Weight612.15 g/mol
Exact Mass611.28
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C31H39ClFN7O3/c1-2-23-20-39(30-28(32)36-27(29(34)37-30)31(42)35-13-18-41)16-17-40(23)24-11-14-38(15-12-24)19-21-3-7-25(8-4-21)43-26-9-5-22(33)6-10-26/h3-10,23-24,41H,2,11-20H2,1H3,(H2,34,37)(H,35,42)/t23-/m0/s1
InChIKeyWYMXZNQNGVADBB-QHCPKHFHSA-N
XLogP3.93
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.15
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
CID 57392573
{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003
3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
CID 122186863
3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 122186865
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
CID 122186867
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
CID 57393283
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
CID 57398587
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-ethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127051840
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127050953
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-prop-2-enoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127051841
3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 127051842
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium
CID 44517589

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 11997998) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Oc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is WYMXZNQNGVADBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39ClFN7O3/c1-2-23-20-39(30-28(32)36-27(29(34)37-30)31(42)35-13-18-41)16-17-40(23)24-11-14-38(15-12-24)19-21-3-7-25(8-4-21)43-26-9-5-22(33)6-10-26/h3-10,23-24,41H,2,11-20H2,1H3,(H2,34,37)(H,35,42)/t23-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 612.15 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11997998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).